Hugging Face's logo

Buckets:
wplf
/
wplf_something

Files
xet
wplf/wplf_something / openmx_scf_soc_abstacking_243 /024 /openmx.dat
wplf's picture
wplf
download
raw
25.5 kB
#
# File name and path
#
System.CurrrentDirectory ./
System.Name openmx
level.of.stdout 1
level.of.fileout 0
DATA.PATH /home/jinliangl/home2/songby/bin/openmx3.9/openmx3.9/DFT_DATA19
#
# Definition of Atomic Species
#
Species.Number 4
<Definition.of.Atomic.Species
 Si Si7.0-s2p2d1 Si_PBE19
 C C6.0-s2p2d1 C_PBE19
 H H6.0-s2p1 H_PBE19
 Bi Bi8.0-s3p2d2 Bi_PBE19
Definition.of.Atomic.Species>
#
# Structure
#
Atoms.Number 216
Atoms.SpeciesAndCoordinates.Unit FRAC
<Atoms.SpeciesAndCoordinates
 1 Si 0.9992044571221851 0.9994770727855281 0.4033311044003304 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 2 Si 0.1169006037717398 0.2265286523313512 0.4000562928195924 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 3 Si 0.2258731094092676 0.1116858334780963 0.4008444531883713 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 4 Si 0.9954471646824729 0.3327017241118841 0.4013966003443933 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 5 Si 0.1083555415114128 0.5542183046434090 0.3994861878418078 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 6 Si 0.2161300820335078 0.4451510543150130 0.4014837857953685 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 7 Si 0.9940544968943678 0.6700090608539931 0.4033957522360734 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 8 Si 0.1033965463613986 0.8852763462400092 0.4031199958532685 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 9 Si 0.2208013852158801 0.7843555924623539 0.4038414061919292 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 10 Si 0.3356989086989456 0.9986812055494437 0.4024295602812967 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 11 Si 0.4378078296204662 0.2176124617443690 0.4006046714475057 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 12 Si 0.5518359282820197 0.1181727931099296 0.4041865335587220 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 13 Si 0.3268551370939919 0.3294819237635078 0.4023838604469238 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 14 Si 0.4409447425606963 0.5533514869829353 0.4026740823103666 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 15 Si 0.5500598432312223 0.4502697275420842 0.4038210188991647 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 16 Si 0.3332607107582992 0.6635426683021468 0.4015804397178245 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 17 Si 0.4359098147645890 0.8851462488151024 0.4005701973200598 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 18 Si 0.5557569682907672 0.7866473106362449 0.4016613521540393 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 19 Si 0.6659136920844664 0.0002218639574315 0.4039252049128080 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 20 Si 0.7699990256886666 0.2213240340670413 0.4030874725231336 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 21 Si 0.8880502698079514 0.1172023974896226 0.4016211302906103 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 22 Si 0.6667697127973397 0.3325926423670000 0.4045469814645098 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 23 Si 0.7800852773976714 0.5613675922362104 0.4000553606052668 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 24 Si 0.8856971074742225 0.4503875491975812 0.4024106916411396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 25 Si 0.6591527269023832 0.6639586578637737 0.4040736424552012 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 26 Si 0.7774273693387336 0.8919066094513592 0.4023773375692822 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 27 Si 0.8899662681916084 0.7769778934410948 0.4026572179111846 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 28 Si 0.1090249807053611 0.6662348333997887 0.5952392316093281 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 29 Si 0.2309647094102276 0.8912463737499569 0.5995381291464199 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 30 Si 0.3311882474041990 0.7700711099014439 0.5983450029602750 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 31 Si 0.1132068337766073 0.0008845346702760 0.5955593950873529 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 32 Si 0.2262840817534787 0.2206257377624695 0.5972820649231297 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 33 Si 0.3359806106597095 0.1024435379986871 0.5987533250287312 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 34 Si 0.1073442518896852 0.3313377223565012 0.5989125675513263 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 35 Si 0.2332732966598562 0.5604074300615669 0.5995852541858756 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 36 Si 0.3397212950647976 0.4489232385663146 0.5988917542348960 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 37 Si 0.4464154859189157 0.6595496309887100 0.5964157497593895 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 38 Si 0.5546677614523502 0.8857516142637933 0.5990758084301518 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 39 Si 0.6606075087569272 0.7721703175371807 0.5985862702504954 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 40 Si 0.4469915058875584 0.9906755725375076 0.5957187055630847 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 41 Si 0.5561973730658135 0.2159129457725311 0.5971300778284838 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 42 Si 0.6693179472847559 0.1089630749939906 0.5959263371012290 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 43 Si 0.4432068170040045 0.3367983852828490 0.5960819365609500 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 44 Si 0.5651764734153367 0.5593530625071412 0.5976073870687703 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 45 Si 0.6683698815815874 0.4443460398336001 0.5978522694277850 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 46 Si 0.7834135044334787 0.6696990317007370 0.5970042684699507 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 47 Si 0.8844199769068478 0.8866398614315336 0.5974328928092385 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 48 Si 0.0004178987152714 0.7797789326169677 0.5971307981090844 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 49 Si 0.7788430787203094 0.9954009422952866 0.5974098740468187 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 50 Si 0.8874742070784191 0.2237879603036713 0.5989049687176650 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 51 Si 0.0000331464032221 0.1109671036519061 0.5971881055440458 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 52 Si 0.7804155054048484 0.3342690041416790 0.5985425241179346 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 53 Si 0.8926209649691265 0.5598207192756470 0.6002244749641222 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 54 Si 0.9947156009532239 0.4383616095416968 0.5970583627722936 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 55 C 0.9996168553408891 0.2264654246669008 0.3904939280212246 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 56 C 0.1148048279971270 0.1163841727996832 0.3916399788188436 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 57 C 0.2283052172169867 0.0081407068610942 0.3895187166016206 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 58 C 0.9989050526437503 0.5619256191807108 0.3903977399683089 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 59 C 0.1152934376999562 0.4471280712535129 0.3897931771614603 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 60 C 0.2187880824603791 0.3408306288753109 0.3885770116309403 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 61 C 0.9991292775132025 0.8841750755713181 0.3913816841622921 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 62 C 0.1083880270264560 0.7809855016906998 0.3912185575217237 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 63 C 0.2152140075699445 0.6653009551149961 0.3902889796581299 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 64 C 0.3383297485677696 0.2261026774741733 0.3901373197927609 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 65 C 0.4462563944674238 0.1193670941805025 0.3891572605159827 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 66 C 0.5499650949432063 0.0042946465346840 0.3911680176680737 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 67 C 0.3251718152209221 0.5551976159508624 0.3920842379430619 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 68 C 0.4422165254393143 0.4510497414014915 0.3914417100180030 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 69 C 0.5527083583381632 0.3358216555631597 0.3888740740876584 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 70 C 0.3246916453933526 0.8865286960523511 0.3913329155193599 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 71 C 0.4443496819745956 0.7843186090330345 0.3908688309051241 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 72 C 0.5466118274170065 0.6643043018909719 0.3903012319711012 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 73 C 0.6580065538293516 0.2177120566421958 0.3900913389727873 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 74 C 0.7728460020587343 0.1161362697544920 0.3923871421401957 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 75 C 0.8933178826099633 0.0024989927903980 0.3911072642485714 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 76 C 0.6669461959785470 0.5557751010713201 0.3899691470411908 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 77 C 0.7711042168498977 0.4459673122699060 0.3890212415137982 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 78 C 0.8886061321375559 0.3388355615152477 0.3911094634189173 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 79 C 0.6622852294431395 0.8843734832373873 0.3910663840223396 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 80 C 0.7742009548905822 0.7748846585763919 0.3924220462082903 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 81 C 0.8903032935498274 0.6679842031442395 0.3906904240459185 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 82 C 0.1151183657108683 0.8861705099704744 0.6112968284419912 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 83 C 0.2173052355689098 0.7720596675760846 0.6101412741065783 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 84 C 0.3420172669835150 0.6717335275470261 0.6090416411319677 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 85 C 0.1071013091550775 0.2166798582599450 0.6086634307859152 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 86 C 0.2189543535158251 0.1013770966180744 0.6090418281490946 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 87 C 0.3405713576777397 0.0050066081194500 0.6086574591234885 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 88 C 0.1063961983099592 0.5521234350318467 0.6081602939723848 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 89 C 0.2253818995837737 0.4417998475660322 0.6101314227753264 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 90 C 0.3321723790370035 0.3252549765379020 0.6106903572970684 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 91 C 0.4449380874870032 0.8931307123970686 0.6076302288972054 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 92 C 0.5578817429210481 0.7797560431411928 0.6110200241618802 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 93 C 0.6687533557214149 0.6618614691224547 0.6091048129567921 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 94 C 0.4448099329289366 0.2173614055291166 0.6075743578030154 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 95 C 0.5600997107633878 0.1116189819021384 0.6101769618977096 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 96 C 0.6657851147791736 0.9941895454560461 0.6098943311028806 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 97 C 0.4436517797666210 0.5601619055639436 0.6084206415716763 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 98 C 0.5533431800441644 0.4397215356848304 0.6104174617312306 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 99 C 0.6724285139775328 0.3365727729713477 0.6090533808371762 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 100 C 0.7868477770164579 0.8917438425519933 0.6113927663191157 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 101 C 0.8941502525904650 0.7812624317659945 0.6096249314971444 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 102 C 0.9970949820531828 0.6629037078897501 0.6075828758519927 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 103 C 0.7806169885437118 0.2202485022662767 0.6080736423139591 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 104 C 0.8868346358708090 0.1022608094843922 0.6077713324920231 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 105 C 0.0013914791295110 0.9934799554278919 0.6106525246716855 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 106 C 0.7797806902710621 0.5472930028773644 0.6090985687766742 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 107 C 0.8860293202136552 0.4352454084382478 0.6102609260575458 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 108 C 0.9948415252517823 0.3271555972042007 0.6096223710605588 2.0000 2.0000 0.0 0.0 0.0 0.0 0 off
 109 H 0.1122623961002841 0.2196831421860914 0.4307288867631531 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 110 H 0.9998392041314365 0.2273402509501853 0.3696596624584676 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 111 H 0.1098791391498115 0.1110860450500912 0.3672129455282718 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 112 H 0.2225016330403919 0.0064799580268773 0.3666522668404741 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 113 H 0.1077384134391651 0.5533007278538573 0.4302974410864636 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 114 H 0.9954675934682586 0.5647751213522481 0.3663412101659730 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 115 H 0.1107375462576192 0.4461252526351950 0.3683394363712835 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 116 H 0.2232541285650528 0.3329173780703329 0.3671144241693435 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 117 H 0.1103542055388482 0.8970124960375869 0.4306405759567528 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 118 H 0.9898841983839566 0.8895796147912772 0.3700861557773496 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 119 H 0.1058341256838752 0.7697404179739601 0.3664278021643064 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 120 H 0.2167205426704868 0.6657060368599798 0.3667507357441721 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 121 H 0.4428095839386268 0.2240068046005915 0.4308325831562723 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 122 H 0.3319472953541475 0.2193751332680103 0.3697292483760533 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 123 H 0.4449483693530155 0.1128867249959027 0.3696500977496865 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 124 H 0.5590276743682511 0.0090788599019489 0.3680815558832127 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 125 H 0.4430257092968415 0.5627139873219782 0.4300711298129792 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 126 H 0.3347118797664458 0.5632030952512255 0.3694828589059249 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 127 H 0.4424520626670463 0.4432787155845624 0.3664913615289390 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 128 H 0.5546307983310886 0.3382049716383703 0.3691541820183750 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 129 H 0.4399350256300747 0.8911339823410481 0.4327892427189124 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 130 H 0.3373306728072180 0.8977639252795893 0.3670339270439560 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 131 H 0.4453927880403137 0.7827440776211571 0.3664385301315909 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 132 H 0.5609683805352171 0.6770740500666391 0.3686633066946989 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 133 H 0.7761832561404201 0.2260500791240400 0.4304769575401957 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 134 H 0.6603865123456926 0.2286474172320130 0.3672323705539979 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 135 H 0.7748762758125736 0.1129090015419171 0.3673341194401414 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 136 H 0.8842741109505525 0.0022641408055868 0.3693669331440100 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 137 H 0.7823531959576929 0.5601811570573128 0.4295453685685489 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 138 H 0.6586201246283387 0.5619495778685516 0.3676284032071517 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 139 H 0.7789414731383687 0.4428782646708918 0.3679633833608812 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 140 H 0.8876976760463087 0.3392492459437654 0.3684665198530392 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 141 H 0.7822315155969780 0.8906723347010924 0.4309241573516507 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 142 H 0.6609138296301164 0.8879065523904631 0.3693105146890561 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 143 H 0.7809478274297834 0.7738619914072756 0.3701394078124982 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 144 H 0.8935557173832679 0.6767685465218165 0.3666090501984575 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 145 H 0.2252008590785661 0.8811696907934820 0.5697622528272231 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 146 H 0.1070372083850220 0.8834330218974464 0.6305500930430522 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 147 H 0.2238953077940351 0.7664807741978609 0.6324788234009895 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 148 H 0.3345057263136421 0.6717304421302365 0.6314414154045819 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 149 H 0.2188972705265151 0.2226752855544963 0.5697059958424794 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 150 H 0.1173146640383591 0.2258261484801545 0.6310761302596282 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 151 H 0.2234152414066121 0.1056863548097945 0.6329992718025382 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 152 H 0.3327810319552105 0.9995235688321025 0.6322923628804236 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 153 H 0.2231104848525332 0.5541823685482956 0.5683646026148105 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 154 H 0.1098114391158627 0.5595209664413210 0.6317751604072734 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 155 H 0.2218432438832953 0.4396689863239253 0.6314069023093580 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 156 H 0.3370260871938219 0.3328794809221289 0.6322385749347328 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 157 H 0.5572685246268866 0.8864536803725663 0.5669825552805692 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 158 H 0.4422874921384762 0.8912387605198653 0.6319224890487122 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 159 H 0.5631037979748763 0.7781214105242092 0.6312806990472039 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 160 H 0.6753327741271070 0.6668386848581266 0.6312867402918401 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 161 H 0.5574021063100320 0.2153765440296556 0.5673419549206679 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 162 H 0.4417123844449767 0.2257036773615374 0.6317170964266235 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 163 H 0.5492398128748889 0.0993351500839330 0.6322439092677041 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 164 H 0.6798175972719914 0.0071533864537376 0.6336385550451474 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 165 H 0.5599710368593972 0.5492754068262415 0.5673435193337765 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 166 H 0.4511978143223825 0.5591575974562960 0.6304882891265308 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 167 H 0.5504767006973249 0.4336774532463172 0.6307525468769029 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 168 H 0.6767806831566966 0.3367148046438030 0.6303515347744759 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 169 H 0.8957977567623417 0.8919326087476701 0.5699826525319834 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 170 H 0.7779519686059765 0.8862016431600259 0.6332543662402472 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 171 H 0.8914721686751759 0.7725250149306240 0.6305076501047724 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 172 H 0.0033356843328693 0.6632470602818321 0.6319322017756933 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 173 H 0.8975554501481140 0.2253192711468244 0.5699694400320542 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 174 H 0.7748294377021268 0.2239224455450695 0.6331739721134770 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 175 H 0.8842063526651015 0.1049087176116176 0.6296895870804601 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 176 H 0.0114113639756848 0.0079506463962978 0.6298697453029881 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 177 H 0.8946593575076320 0.5515408218807354 0.5678691570125930 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 178 H 0.7740348214796047 0.5485035780153575 0.6309673823326520 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 179 H 0.8908182319737877 0.4321181990716087 0.6306795618820653 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 180 H 0.9985186368168388 0.3313970846728096 0.6308907195783817 0.5000 0.5000 0.0 0.0 0.0 0.0 0 off
 181 Bi 0.0034406792667657 0.0077284853203291 0.4574408113664502 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 182 Bi 0.2159311493030345 0.1091641239069757 0.4582997479222811 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 183 Bi 0.9936608972994379 0.3302755511401375 0.4578159025402412 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 184 Bi 0.2206588517982633 0.4405505341072189 0.4564126299569704 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 185 Bi 0.0040510617494612 0.6711292165216394 0.4595714007065183 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 186 Bi 0.2188758822245653 0.7767186804285152 0.4579606727187692 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 187 Bi 0.3291268124696491 0.0025983046253408 0.4556637702552519 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 188 Bi 0.5503934245494184 0.1077520115955021 0.4587370811772260 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 189 Bi 0.3296194245547576 0.3368550031323909 0.4567246927504350 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 190 Bi 0.5528938121579025 0.4466539019508592 0.4581826265789497 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 191 Bi 0.3322371542110377 0.6711176031375581 0.4583630798208331 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 192 Bi 0.5528734061107788 0.7776184873435935 0.4579795485241641 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 193 Bi 0.6668440768089710 0.0087348662571556 0.4566719209502441 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 194 Bi 0.8784939949839772 0.1071224356443085 0.4592302311018140 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 195 Bi 0.6691511676390981 0.3316033260541334 0.4592812492752620 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 196 Bi 0.8918593418053539 0.4499309777528790 0.4576621520238937 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 197 Bi 0.6610095634172550 0.6648754253970888 0.4564195912922086 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 198 Bi 0.8875758430241831 0.7759832744570200 0.4580838631386275 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 199 Bi 0.1200773499257298 0.6705334723457691 0.5437583753507279 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 200 Bi 0.3428068233314139 0.7819100029063063 0.5414484730029513 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 201 Bi 0.1108455912141129 0.0048801785908658 0.5406896611196602 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 202 Bi 0.3359482691020733 0.1083008783440680 0.5422787551995717 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 203 Bi 0.1074344966920860 0.3298187437189781 0.5423742465042585 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 204 Bi 0.3320498452174201 0.4352536826641798 0.5434984478337959 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 205 Bi 0.4510146633780536 0.6632386979829991 0.5426486653036761 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 206 Bi 0.6767994924498603 0.7815170814493764 0.5404775973274988 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 207 Bi 0.4449453547348198 0.9941486143704396 0.5431545728168028 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 208 Bi 0.6682619121121985 0.1087413437515867 0.5415227972823847 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 209 Bi 0.4476761262223663 0.3376575415609654 0.5418710205748696 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 210 Bi 0.6650311007530235 0.4448970511815052 0.5443213119965081 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 211 Bi 0.7720671425796620 0.6576429862995138 0.5433302374828044 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 212 Bi 0.0051299796751350 0.7721643748778430 0.5430668108553477 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 213 Bi 0.7771069536426571 0.9991244029039275 0.5414438238424628 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 214 Bi 0.0013046016948554 0.1120702447788785 0.5425447264109488 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 215 Bi 0.7727263886361063 0.3276421818739920 0.5421058400216366 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
 216 Bi 0.0051225019658568 0.4451501976555129 0.5428483307887436 7.5000 7.5000 0.0 0.0 0.0 0.0 0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
 16.1864999999999988 0.0000000000000000 0.0000000000000000
 -8.0932499999999994 14.0179200000000002 0.0000000000000000
 0.0000000000000000 0.0000000000000000 50.0000000000000000
Atoms.UnitVectors>
#
# SCF
#
scf.XcType GGA-PBE
scf.ElectronicTemperature 300.0
scf.energycutoff 300
scf.maxIter 2000
scf.EigenvalueSolver Band
scf.Kgrid 3 3 1
scf.Generation.Kpoint MP
scf.criterion 4.0e-8
scf.partialCoreCorrection On
#
# SOC requires non-collinear spinors in OpenMX.
#
scf.SpinPolarization NC
scf.SpinOrbit.Coupling On
#
# Mixing
#
scf.Mixing.Type RMM-DIISK
scf.Init.Mixing.Weight 0.30
scf.Min.Mixing.Weight 0.001
scf.Max.Mixing.Weight 0.40
scf.Mixing.History 30
scf.Mixing.StartPulay 6
scf.Mixing.EveryPulay 1
#
# Fixed-structure SCF for DeepH dataset generation.
#
MD.Type Nomd
HS.fileout On
Band.dispersion Off
## END ##

Xet Storage Details

Size:
25.5 kB
·
Xet hash:
521034d40acb11b6b1ab9dcc78b76a913417fc9125c0c8421b76afdcd6c44337

Xet efficiently stores files, intelligently splitting them into unique chunks and accelerating uploads and downloads. More info.